USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -2.31! C(o=-2.3!,f=-1.7!) USER MOD Single : A 11 ASN : amide:sc= -1.15 X(o=-1.2,f=-0.92) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.348 -1.049 0.572 1.00 20.32 N ATOM 2 CA GLY A 1 4.034 -1.625 -0.587 1.00 54.32 C ATOM 3 C GLY A 1 3.992 -3.138 -0.733 1.00 12.03 C ATOM 4 O GLY A 1 5.017 -3.714 -1.065 1.00 34.53 O ATOM 0 H2 GLY A 1 3.450 -0.014 0.557 1.00 20.32 H new ATOM 0 HA2 GLY A 1 3.605 -1.186 -1.487 1.00 54.32 H new ATOM 0 HA3 GLY A 1 5.079 -1.317 -0.549 1.00 54.32 H new ATOM 8 N ALA A 2 2.834 -3.813 -0.534 1.00 64.03 N ATOM 9 CA ALA A 2 2.707 -5.247 -0.795 1.00 53.14 C ATOM 10 C ALA A 2 1.296 -5.491 -1.298 1.00 0.55 C ATOM 11 O ALA A 2 0.607 -4.520 -1.572 1.00 73.11 O ATOM 12 CB ALA A 2 3.057 -6.021 0.501 1.00 32.24 C ATOM 0 H ALA A 2 1.978 -3.376 -0.192 1.00 64.03 H new ATOM 0 HA ALA A 2 3.397 -5.605 -1.559 1.00 53.14 H new ATOM 0 HB1 ALA A 2 2.966 -7.092 0.321 1.00 32.24 H new ATOM 0 HB2 ALA A 2 4.079 -5.788 0.799 1.00 32.24 H new ATOM 0 HB3 ALA A 2 2.372 -5.728 1.296 1.00 32.24 H new ATOM 18 N PHE A 3 0.840 -6.753 -1.457 1.00 21.11 N ATOM 19 CA PHE A 3 -0.456 -6.987 -2.096 1.00 0.51 C ATOM 20 C PHE A 3 -1.634 -6.563 -1.245 1.00 34.01 C ATOM 21 O PHE A 3 -2.665 -6.267 -1.827 1.00 33.25 O ATOM 22 CB PHE A 3 -0.617 -8.481 -2.487 1.00 71.31 C ATOM 23 CG PHE A 3 0.617 -8.937 -3.286 1.00 62.12 C ATOM 24 CD1 PHE A 3 0.838 -8.441 -4.576 1.00 71.05 C ATOM 25 CD2 PHE A 3 1.537 -9.837 -2.734 1.00 15.25 C ATOM 26 CE1 PHE A 3 2.003 -8.776 -5.274 1.00 0.41 C ATOM 27 CE2 PHE A 3 2.699 -10.180 -3.433 1.00 15.00 C ATOM 28 CZ PHE A 3 2.939 -9.639 -4.699 1.00 25.13 C ATOM 0 H PHE A 3 1.336 -7.593 -1.160 1.00 21.11 H new ATOM 0 HA PHE A 3 -0.460 -6.362 -2.989 1.00 0.51 H new ATOM 0 HB2 PHE A 3 -0.730 -9.092 -1.592 1.00 71.31 H new ATOM 0 HB3 PHE A 3 -1.520 -8.617 -3.082 1.00 71.31 H new ATOM 0 HD1 PHE A 3 0.104 -7.795 -5.036 1.00 71.05 H new ATOM 0 HD2 PHE A 3 1.348 -10.269 -1.762 1.00 15.25 H new ATOM 0 HE1 PHE A 3 2.179 -8.367 -6.258 1.00 0.41 H new ATOM 0 HE2 PHE A 3 3.411 -10.863 -2.994 1.00 15.00 H new ATOM 0 HZ PHE A 3 3.845 -9.887 -5.231 1.00 25.13 H new ATOM 38 N VAL A 4 -1.535 -6.534 0.106 1.00 54.02 N ATOM 39 CA VAL A 4 -2.714 -6.229 0.921 1.00 5.53 C ATOM 40 C VAL A 4 -2.306 -5.692 2.277 1.00 72.12 C ATOM 41 O VAL A 4 -1.241 -6.068 2.741 1.00 24.55 O ATOM 42 CB VAL A 4 -3.599 -7.506 1.041 1.00 73.03 C ATOM 43 CG1 VAL A 4 -2.811 -8.694 1.664 1.00 61.42 C ATOM 44 CG2 VAL A 4 -4.902 -7.243 1.847 1.00 54.30 C ATOM 0 H VAL A 4 -0.679 -6.713 0.631 1.00 54.02 H new ATOM 0 HA VAL A 4 -3.301 -5.448 0.438 1.00 5.53 H new ATOM 0 HB VAL A 4 -3.884 -7.778 0.025 1.00 73.03 H new ATOM 0 HG11 VAL A 4 -3.461 -9.566 1.732 1.00 61.42 H new ATOM 0 HG12 VAL A 4 -1.952 -8.930 1.036 1.00 61.42 H new ATOM 0 HG13 VAL A 4 -2.467 -8.420 2.661 1.00 61.42 H new ATOM 0 HG21 VAL A 4 -5.486 -8.161 1.904 1.00 54.30 H new ATOM 0 HG22 VAL A 4 -4.647 -6.912 2.854 1.00 54.30 H new ATOM 0 HG23 VAL A 4 -5.488 -6.471 1.349 1.00 54.30 H new ATOM 54 N GLY A 5 -3.121 -4.816 2.920 1.00 1.22 N ATOM 55 CA GLY A 5 -2.768 -4.298 4.238 1.00 1.41 C ATOM 56 C GLY A 5 -3.399 -2.946 4.498 1.00 32.01 C ATOM 57 O GLY A 5 -4.603 -2.914 4.698 1.00 71.25 O ATOM 0 H GLY A 5 -4.004 -4.469 2.546 1.00 1.22 H new ATOM 0 HA2 GLY A 5 -3.091 -5.003 5.004 1.00 1.41 H new ATOM 0 HA3 GLY A 5 -1.684 -4.215 4.318 1.00 1.41 H new ATOM 61 N GLN A 6 -2.625 -1.832 4.506 1.00 44.13 N ATOM 62 CA GLN A 6 -3.183 -0.521 4.864 1.00 60.32 C ATOM 63 C GLN A 6 -2.364 0.556 4.169 1.00 21.11 C ATOM 64 O GLN A 6 -1.268 0.199 3.765 1.00 52.12 O ATOM 65 CB GLN A 6 -3.234 -0.460 6.423 1.00 13.14 C ATOM 66 CG GLN A 6 -1.841 -0.472 7.100 1.00 73.12 C ATOM 67 CD GLN A 6 -0.981 0.711 6.725 1.00 0.42 C ATOM 68 OE1 GLN A 6 0.056 0.526 6.108 1.00 34.21 O ATOM 69 NE2 GLN A 6 -1.385 1.948 7.090 1.00 22.43 N ATOM 0 H GLN A 6 -1.632 -1.822 4.272 1.00 44.13 H new ATOM 0 HA GLN A 6 -4.204 -0.354 4.520 1.00 60.32 H new ATOM 0 HB2 GLN A 6 -3.765 0.443 6.724 1.00 13.14 H new ATOM 0 HB3 GLN A 6 -3.813 -1.307 6.791 1.00 13.14 H new ATOM 0 HG2 GLN A 6 -1.971 -0.488 8.182 1.00 73.12 H new ATOM 0 HG3 GLN A 6 -1.321 -1.390 6.828 1.00 73.12 H new ATOM 0 HE21 GLN A 6 -2.257 2.068 7.605 1.00 22.43 H new ATOM 0 HE22 GLN A 6 -0.818 2.761 6.850 1.00 22.43 H new ATOM 78 N PRO A 7 -2.774 1.836 3.956 1.00 32.01 N ATOM 79 CA PRO A 7 -1.962 2.732 3.143 1.00 23.35 C ATOM 80 C PRO A 7 -0.557 2.868 3.679 1.00 64.45 C ATOM 81 O PRO A 7 -0.409 3.107 4.867 1.00 33.22 O ATOM 82 CB PRO A 7 -2.754 4.062 3.258 1.00 75.01 C ATOM 83 CG PRO A 7 -3.638 3.860 4.511 1.00 55.41 C ATOM 84 CD PRO A 7 -4.043 2.370 4.426 1.00 11.12 C ATOM 0 HA PRO A 7 -1.820 2.387 2.119 1.00 23.35 H new ATOM 0 HB2 PRO A 7 -2.087 4.916 3.373 1.00 75.01 H new ATOM 0 HB3 PRO A 7 -3.357 4.246 2.369 1.00 75.01 H new ATOM 0 HG2 PRO A 7 -3.090 4.076 5.428 1.00 55.41 H new ATOM 0 HG3 PRO A 7 -4.509 4.515 4.498 1.00 55.41 H new ATOM 0 HD2 PRO A 7 -4.347 1.957 5.388 1.00 11.12 H new ATOM 0 HD3 PRO A 7 -4.862 2.192 3.730 1.00 11.12 H new ATOM 92 N GLU A 8 0.486 2.727 2.827 1.00 71.32 N ATOM 93 CA GLU A 8 1.856 2.839 3.323 1.00 41.43 C ATOM 94 C GLU A 8 2.103 4.284 3.693 1.00 71.20 C ATOM 95 O GLU A 8 2.430 4.543 4.841 1.00 52.23 O ATOM 96 CB GLU A 8 2.901 2.322 2.291 1.00 14.31 C ATOM 97 CG GLU A 8 2.787 0.782 2.115 1.00 20.12 C ATOM 98 CD GLU A 8 3.607 0.221 0.972 1.00 40.45 C ATOM 99 OE1 GLU A 8 4.451 0.925 0.440 1.00 70.33 O ATOM 0 H GLU A 8 0.400 2.542 1.828 1.00 71.32 H new ATOM 0 HA GLU A 8 1.975 2.205 4.201 1.00 41.43 H new ATOM 0 HB2 GLU A 8 2.746 2.815 1.331 1.00 14.31 H new ATOM 0 HB3 GLU A 8 3.906 2.581 2.623 1.00 14.31 H new ATOM 0 HG2 GLU A 8 3.098 0.299 3.041 1.00 20.12 H new ATOM 0 HG3 GLU A 8 1.740 0.523 1.957 1.00 20.12 H new ATOM 106 N ALA A 9 1.942 5.240 2.747 1.00 14.04 N ATOM 107 CA ALA A 9 2.152 6.650 3.080 1.00 41.13 C ATOM 108 C ALA A 9 0.882 7.227 3.668 1.00 51.52 C ATOM 109 O ALA A 9 0.913 7.649 4.813 1.00 61.41 O ATOM 110 CB ALA A 9 2.615 7.469 1.843 1.00 73.03 C ATOM 0 H ALA A 9 1.676 5.059 1.779 1.00 14.04 H new ATOM 0 HA ALA A 9 2.950 6.714 3.820 1.00 41.13 H new ATOM 0 HB1 ALA A 9 2.760 8.510 2.130 1.00 73.03 H new ATOM 0 HB2 ALA A 9 3.554 7.062 1.468 1.00 73.03 H new ATOM 0 HB3 ALA A 9 1.856 7.410 1.063 1.00 73.03 H new ATOM 116 N VAL A 10 -0.233 7.245 2.899 1.00 12.31 N ATOM 117 CA VAL A 10 -1.484 7.849 3.374 1.00 5.03 C ATOM 118 C VAL A 10 -2.586 7.613 2.358 1.00 20.11 C ATOM 119 O VAL A 10 -3.636 7.116 2.736 1.00 62.10 O ATOM 120 CB VAL A 10 -1.369 9.360 3.759 1.00 11.33 C ATOM 121 CG1 VAL A 10 -0.741 10.244 2.646 1.00 0.41 C ATOM 122 CG2 VAL A 10 -2.748 9.937 4.190 1.00 60.53 C ATOM 0 H VAL A 10 -0.284 6.851 1.959 1.00 12.31 H new ATOM 0 HA VAL A 10 -1.734 7.349 4.310 1.00 5.03 H new ATOM 0 HB VAL A 10 -0.683 9.393 4.605 1.00 11.33 H new ATOM 0 HG11 VAL A 10 -0.694 11.279 2.986 1.00 0.41 H new ATOM 0 HG12 VAL A 10 0.265 9.889 2.424 1.00 0.41 H new ATOM 0 HG13 VAL A 10 -1.353 10.185 1.746 1.00 0.41 H new ATOM 0 HG21 VAL A 10 -2.636 10.989 4.452 1.00 60.53 H new ATOM 0 HG22 VAL A 10 -3.456 9.841 3.367 1.00 60.53 H new ATOM 0 HG23 VAL A 10 -3.119 9.386 5.054 1.00 60.53 H new ATOM 132 N ASN A 11 -2.374 7.940 1.060 1.00 5.53 N ATOM 133 CA ASN A 11 -3.355 7.576 0.038 1.00 42.12 C ATOM 134 C ASN A 11 -3.158 6.094 -0.186 1.00 1.54 C ATOM 135 O ASN A 11 -2.010 5.692 -0.083 1.00 32.43 O ATOM 136 CB ASN A 11 -3.097 8.392 -1.261 1.00 73.03 C ATOM 137 CG ASN A 11 -4.103 8.134 -2.357 1.00 43.54 C ATOM 138 OD1 ASN A 11 -4.954 8.980 -2.589 1.00 71.00 O ATOM 139 ND2 ASN A 11 -4.043 6.977 -3.053 1.00 65.42 N ATOM 0 H ASN A 11 -1.555 8.440 0.714 1.00 5.53 H new ATOM 0 HA ASN A 11 -4.379 7.795 0.339 1.00 42.12 H new ATOM 0 HB2 ASN A 11 -3.104 9.455 -1.018 1.00 73.03 H new ATOM 0 HB3 ASN A 11 -2.100 8.157 -1.634 1.00 73.03 H new ATOM 0 HD21 ASN A 11 -4.719 6.792 -3.794 1.00 65.42 H new ATOM 0 HD22 ASN A 11 -3.322 6.289 -2.837 1.00 65.42 H new ATOM 146 N PRO A 12 -4.169 5.234 -0.475 1.00 41.04 N ATOM 147 CA PRO A 12 -3.887 3.814 -0.665 1.00 23.44 C ATOM 148 C PRO A 12 -3.144 3.548 -1.956 1.00 73.21 C ATOM 149 O PRO A 12 -3.728 3.023 -2.890 1.00 3.13 O ATOM 150 CB PRO A 12 -5.330 3.249 -0.626 1.00 20.15 C ATOM 151 CG PRO A 12 -6.180 4.404 -1.203 1.00 22.15 C ATOM 152 CD PRO A 12 -5.563 5.653 -0.536 1.00 22.44 C ATOM 0 HA PRO A 12 -3.221 3.360 0.069 1.00 23.44 H new ATOM 0 HB2 PRO A 12 -5.423 2.343 -1.225 1.00 20.15 H new ATOM 0 HB3 PRO A 12 -5.635 2.993 0.389 1.00 20.15 H new ATOM 0 HG2 PRO A 12 -6.112 4.451 -2.290 1.00 22.15 H new ATOM 0 HG3 PRO A 12 -7.235 4.293 -0.954 1.00 22.15 H new ATOM 0 HD2 PRO A 12 -5.703 6.556 -1.130 1.00 22.44 H new ATOM 0 HD3 PRO A 12 -5.984 5.852 0.450 1.00 22.44 H new ATOM 160 N LEU A 13 -1.834 3.892 -2.006 1.00 62.00 N ATOM 161 CA LEU A 13 -0.995 3.506 -3.138 1.00 33.21 C ATOM 162 C LEU A 13 -0.448 2.129 -2.829 1.00 70.11 C ATOM 163 O LEU A 13 -0.650 1.226 -3.626 1.00 12.02 O ATOM 164 CB LEU A 13 0.183 4.495 -3.385 1.00 14.01 C ATOM 165 CG LEU A 13 -0.256 5.972 -3.615 1.00 40.10 C ATOM 166 CD1 LEU A 13 0.994 6.895 -3.666 1.00 42.22 C ATOM 167 CD2 LEU A 13 -1.088 6.152 -4.916 1.00 55.15 C ATOM 0 H LEU A 13 -1.353 4.427 -1.283 1.00 62.00 H new ATOM 0 HA LEU A 13 -1.597 3.518 -4.047 1.00 33.21 H new ATOM 0 HB2 LEU A 13 0.858 4.458 -2.530 1.00 14.01 H new ATOM 0 HB3 LEU A 13 0.749 4.157 -4.253 1.00 14.01 H new ATOM 0 HG LEU A 13 -0.895 6.249 -2.777 1.00 40.10 H new ATOM 0 HD11 LEU A 13 0.679 7.926 -3.827 1.00 42.22 H new ATOM 0 HD12 LEU A 13 1.537 6.825 -2.723 1.00 42.22 H new ATOM 0 HD13 LEU A 13 1.644 6.582 -4.483 1.00 42.22 H new ATOM 0 HD21 LEU A 13 -1.368 7.200 -5.027 1.00 55.15 H new ATOM 0 HD22 LEU A 13 -0.492 5.842 -5.775 1.00 55.15 H new ATOM 0 HD23 LEU A 13 -1.988 5.540 -4.860 1.00 55.15 H new ATOM 179 N GLY A 14 0.247 1.957 -1.676 1.00 13.25 N ATOM 180 CA GLY A 14 0.831 0.665 -1.325 1.00 33.20 C ATOM 181 C GLY A 14 0.041 0.055 -0.193 1.00 34.34 C ATOM 182 O GLY A 14 -0.544 0.807 0.571 1.00 62.22 O ATOM 0 H GLY A 14 0.408 2.695 -0.990 1.00 13.25 H new ATOM 0 HA2 GLY A 14 0.822 0.001 -2.190 1.00 33.20 H new ATOM 0 HA3 GLY A 14 1.873 0.791 -1.031 1.00 33.20 H new ATOM 186 N ARG A 15 0.027 -1.295 -0.076 1.00 12.44 N ATOM 187 CA ARG A 15 -0.741 -1.971 0.967 1.00 72.41 C ATOM 188 C ARG A 15 0.124 -2.946 1.754 1.00 22.10 C ATOM 189 O ARG A 15 0.163 -4.110 1.385 1.00 2.02 O ATOM 190 CB ARG A 15 -1.949 -2.699 0.307 1.00 41.02 C ATOM 191 CG ARG A 15 -2.882 -1.780 -0.538 1.00 33.22 C ATOM 192 CD ARG A 15 -2.461 -1.641 -2.031 1.00 44.43 C ATOM 193 NE ARG A 15 -2.483 -2.935 -2.725 1.00 44.12 N ATOM 194 CZ ARG A 15 -3.568 -3.495 -3.225 1.00 2.14 C ATOM 195 NH1 ARG A 15 -4.771 -2.974 -3.129 1.00 33.23 N ATOM 196 NH2 ARG A 15 -3.447 -4.642 -3.857 1.00 13.25 N ATOM 0 H ARG A 15 0.540 -1.924 -0.694 1.00 12.44 H new ATOM 0 HA ARG A 15 -1.106 -1.231 1.679 1.00 72.41 H new ATOM 0 HB2 ARG A 15 -1.570 -3.496 -0.333 1.00 41.02 H new ATOM 0 HB3 ARG A 15 -2.541 -3.174 1.089 1.00 41.02 H new ATOM 0 HG2 ARG A 15 -3.898 -2.174 -0.494 1.00 33.22 H new ATOM 0 HG3 ARG A 15 -2.904 -0.789 -0.085 1.00 33.22 H new ATOM 0 HD2 ARG A 15 -3.133 -0.946 -2.535 1.00 44.43 H new ATOM 0 HD3 ARG A 15 -1.460 -1.214 -2.088 1.00 44.43 H new ATOM 0 HE ARG A 15 -1.600 -3.435 -2.827 1.00 44.12 H new ATOM 0 HH11 ARG A 15 -4.905 -2.086 -2.646 1.00 33.23 H new ATOM 0 HH12 ARG A 15 -5.570 -3.458 -3.538 1.00 33.23 H new ATOM 0 HH21 ARG A 15 -2.530 -5.078 -3.951 1.00 13.25 H new ATOM 0 HH22 ARG A 15 -4.270 -5.096 -4.253 1.00 13.25 H new ATOM 210 N GLU A 16 0.809 -2.507 2.843 1.00 10.45 N ATOM 211 CA GLU A 16 1.519 -3.428 3.745 1.00 75.22 C ATOM 212 C GLU A 16 0.909 -3.296 5.121 1.00 3.24 C ATOM 213 O GLU A 16 0.509 -2.190 5.442 1.00 1.51 O ATOM 214 CB GLU A 16 3.015 -3.052 3.966 1.00 14.02 C ATOM 215 CG GLU A 16 3.967 -3.636 2.896 1.00 71.55 C ATOM 216 CD GLU A 16 5.312 -2.957 2.955 1.00 20.14 C ATOM 217 OE1 GLU A 16 5.969 -3.035 4.027 1.00 11.01 O ATOM 218 OE2 GLU A 16 5.721 -2.337 1.935 1.00 31.21 O ATOM 0 H GLU A 16 0.879 -1.525 3.109 1.00 10.45 H new ATOM 0 HA GLU A 16 1.443 -4.416 3.290 1.00 75.22 H new ATOM 0 HB2 GLU A 16 3.111 -1.966 3.971 1.00 14.02 H new ATOM 0 HB3 GLU A 16 3.328 -3.404 4.949 1.00 14.02 H new ATOM 0 HG2 GLU A 16 4.087 -4.708 3.055 1.00 71.55 H new ATOM 0 HG3 GLU A 16 3.532 -3.507 1.905 1.00 71.55 H new ATOM 225 N ILE A 17 0.883 -4.374 5.945 1.00 11.14 N ATOM 226 CA ILE A 17 0.596 -4.210 7.370 1.00 73.05 C ATOM 227 C ILE A 17 1.921 -3.885 8.022 1.00 62.03 C ATOM 228 O ILE A 17 2.916 -4.446 7.592 1.00 70.02 O ATOM 229 CB ILE A 17 -0.117 -5.409 8.070 1.00 42.14 C ATOM 230 CG1 ILE A 17 0.724 -6.725 8.050 1.00 62.12 C ATOM 231 CG2 ILE A 17 -1.521 -5.616 7.435 1.00 31.40 C ATOM 232 CD1 ILE A 17 0.135 -7.852 8.942 1.00 63.52 C ATOM 0 H ILE A 17 1.053 -5.335 5.647 1.00 11.14 H new ATOM 0 HA ILE A 17 -0.140 -3.414 7.483 1.00 73.05 H new ATOM 0 HB ILE A 17 -0.229 -5.157 9.125 1.00 42.14 H new ATOM 0 HG12 ILE A 17 0.796 -7.085 7.024 1.00 62.12 H new ATOM 0 HG13 ILE A 17 1.738 -6.503 8.381 1.00 62.12 H new ATOM 0 HG21 ILE A 17 -2.021 -6.453 7.922 1.00 31.40 H new ATOM 0 HG22 ILE A 17 -2.116 -4.712 7.565 1.00 31.40 H new ATOM 0 HG23 ILE A 17 -1.412 -5.828 6.371 1.00 31.40 H new ATOM 0 HD11 ILE A 17 0.771 -8.735 8.879 1.00 63.52 H new ATOM 0 HD12 ILE A 17 0.089 -7.511 9.976 1.00 63.52 H new ATOM 0 HD13 ILE A 17 -0.868 -8.102 8.597 1.00 63.52 H new ATOM 244 N GLN A 18 1.969 -2.980 9.029 1.00 12.14 N ATOM 245 CA GLN A 18 3.249 -2.579 9.613 1.00 64.11 C ATOM 246 C GLN A 18 3.052 -2.227 11.071 1.00 45.25 C ATOM 247 O GLN A 18 1.916 -2.022 11.468 1.00 65.31 O ATOM 248 CB GLN A 18 3.826 -1.351 8.851 1.00 13.14 C ATOM 249 CG GLN A 18 4.077 -1.653 7.349 1.00 4.32 C ATOM 250 CD GLN A 18 4.719 -0.482 6.644 1.00 1.02 C ATOM 251 OE1 GLN A 18 5.923 -0.503 6.439 1.00 51.13 O ATOM 252 NE2 GLN A 18 3.943 0.557 6.261 1.00 33.24 N ATOM 0 H GLN A 18 1.151 -2.529 9.439 1.00 12.14 H new ATOM 0 HA GLN A 18 3.952 -3.408 9.530 1.00 64.11 H new ATOM 0 HB2 GLN A 18 3.134 -0.513 8.940 1.00 13.14 H new ATOM 0 HB3 GLN A 18 4.761 -1.043 9.318 1.00 13.14 H new ATOM 0 HG2 GLN A 18 4.718 -2.530 7.256 1.00 4.32 H new ATOM 0 HG3 GLN A 18 3.132 -1.896 6.864 1.00 4.32 H new ATOM 0 HE21 GLN A 18 2.940 0.541 6.448 1.00 33.24 H new ATOM 0 HE22 GLN A 18 4.360 1.357 5.785 1.00 33.24 H new ATOM 261 N GLY A 19 4.136 -2.152 11.880 1.00 31.41 N ATOM 262 CA GLY A 19 3.979 -1.783 13.284 1.00 74.35 C ATOM 263 C GLY A 19 3.823 -0.293 13.395 1.00 21.33 C ATOM 264 O GLY A 19 2.911 0.283 12.822 1.00 62.30 O ATOM 0 H GLY A 19 5.095 -2.338 11.586 1.00 31.41 H new ATOM 0 HA2 GLY A 19 3.108 -2.283 13.707 1.00 74.35 H new ATOM 0 HA3 GLY A 19 4.846 -2.112 13.857 1.00 74.35 H new TER 268 GLY A 19